Compound Detail
CHEMBL2321908
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Cc1ccc(NC(=O)c2ccc(Cn3ccnc3)c(C(F)(F)F)c2)cc1C#Cc1ncc(Nc2ccccc2)cn1
Basic Information
| ChEMBL ID | CHEMBL2321908 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJKZZFVTJGIADM-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
552.6
MW (Da)
6.44
ALogP
6
HBA
2
HBD
84.7
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 6.63 | 6.57 | 234.0 | 2 |
| Tyrosine-protein kinase ABL2 CHEMBL4014 | IC50 | 6.53 | 6.53 | 298.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 234.0 | nM | 6.63 | Inhibition of Abl1 kinase (unknown origin) using Tyr 6 peptide as substrate asse... | 23441572 |
| Tyrosine-protein kinase ABL2 | IC50 | = | 298.0 | nM | 6.53 | Inhibition of Abl2 kinase (unknown origin) using Tyr 6 peptide as substrate asse... | 23441572 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 307.0 | nM | 6.51 | Inhibition of Abl1 kinase (unknown origin) using Tyr 6 peptide as substrate asse... | 23441572 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23441572 | 10.1021/jm400099d | Tyrosine-protein kinase ABL2 | 2 |
| 23441572 | 10.1021/jm400099d | Tyrosine-protein kinase ABL1 | 2 |
Data from ChEMBL 36 via Core Engine